CID 4197

Milrinone

Structural Information

Molecular Formula
C12H9N3O
SMILES
CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2
InChI
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
InChIKey
PZRHRDRVRGEVNW-UHFFFAOYSA-N
Compound name
6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2140
References

29695
Patents

211.07455 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08183 147.3
[M+Na]+ 234.06377 158.8
[M-H]- 210.06727 149.2
[M+NH4]+ 229.10837 160.9
[M+K]+ 250.03771 153.0
[M+H-H2O]+ 194.07181 132.5
[M+HCOO]- 256.07275 164.7
[M+CH3COO]- 270.08840 158.1
[M+Na-2H]- 232.04922 152.8
[M]+ 211.07400 141.2
[M]- 211.07510 141.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe